(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol

C20H20F5N4O2P — CID 167145555

IUPAC(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
SMILESCP(C)(=O)c1cccc2c(-c3nc(NC4CC(F)(F)C[C@@H]4O)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C20H20F5N4O2P/c1-32(2,31)15-5-3-4-10-11(8-26-17(10)15)16-12(20(23,24)25)9-27-18(29-16)28-13-6-19(21,22)7-14(13)30/h3-5,8-9,13-14,26,30H,6-7H2,1-2H3,(H,27,28,29)/t13?,14-/m0/s1
InChIKeyIBBMRCUSFFTQKP-KZUDCZAMSA-N
MW474.37 g/mol
LogP4.46
Rot. Bonds4

About (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol

(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol (PubChem CID 167145555) has the molecular formula C20H20F5N4O2P and a molecular weight of 474.37 g/mol. Its IUPAC name is (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol.

Molecular Properties

Compound Name(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
PubChem CID167145555
Molecular FormulaC20H20F5N4O2P
Molecular Weight474.37 g/mol
Exact Mass474.12
IUPAC Name(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
SMILESCP(C)(=O)c1cccc2c(-c3nc(NC4CC(F)(F)C[C@@H]4O)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C20H20F5N4O2P/c1-32(2,31)15-5-3-4-10-11(8-26-17(10)15)16-12(20(23,24)25)9-27-18(29-16)28-13-6-19(21,22)7-14(13)30/h3-5,8-9,13-14,26,30H,6-7H2,1-2H3,(H,27,28,29)/t13?,14-/m0/s1
InChIKeyIBBMRCUSFFTQKP-KZUDCZAMSA-N
XLogP4.46
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145476
(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 167145218
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674
(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 170316672
(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
CID 167145180
4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 121284499
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 164544654
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 170316692
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol?
The IUPAC name of (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol (CID 167145555) is (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol.
What is the SMILES notation for (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol?
The canonical SMILES for (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol is CP(C)(=O)c1cccc2c(-c3nc(NC4CC(F)(F)C[C@@H]4O)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol?
The InChIKey is IBBMRCUSFFTQKP-KZUDCZAMSA-N. The full InChI is InChI=1S/C20H20F5N4O2P/c1-32(2,31)15-5-3-4-10-11(8-26-17(10)15)16-12(20(23,24)25)9-27-18(29-16)28-13-6-19(21,22)7-14(13)30/h3-5,8-9,13-14,26,30H,6-7H2,1-2H3,(H,27,28,29)/t13?,14-/m0/s1.
What are the key properties of (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol?
(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol has a molecular weight of 474.37 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol is sourced from PubChem (CID 167145555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).